3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole

C33H21F3N2O — CID 157450915

IUPAC3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole
SMILESFC(F)(F)COc1cccc2cccc(-c3nc4c5ccccc5c5ccccc5c4n3-c3ccccc3)c12
InChIInChI=1S/C33H21F3N2O/c34-33(35,36)20-39-28-19-9-11-21-10-8-18-27(29(21)28)32-37-30-25-16-6-4-14-23(25)24-15-5-7-17-26(24)31(30)38(32)22-12-2-1-3-13-22/h1-19H,20H2
InChIKeyLROZLHFKXNHTJQ-UHFFFAOYSA-N
MW518.54 g/mol
LogP9.09
Rot. Bonds4

About 3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole

3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole (PubChem CID 157450915) has the molecular formula C33H21F3N2O and a molecular weight of 518.54 g/mol. Its IUPAC name is 3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole
PubChem CID157450915
Molecular FormulaC33H21F3N2O
Molecular Weight518.54 g/mol
Exact Mass518.16
IUPAC Name3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole
SMILESFC(F)(F)COc1cccc2cccc(-c3nc4c5ccccc5c5ccccc5c4n3-c3ccccc3)c12
InChIInChI=1S/C33H21F3N2O/c34-33(35,36)20-39-28-19-9-11-21-10-8-18-27(29(21)28)32-37-30-25-16-6-4-14-23(25)24-15-5-7-17-26(24)31(30)38(32)22-12-2-1-3-13-22/h1-19H,20H2
InChIKeyLROZLHFKXNHTJQ-UHFFFAOYSA-N
XLogP9.09
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[4-fluoro-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate
CID 148862664
2,3-bis[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole
CID 132503187
2-phenyl-3-[4-(9-phenylpyrido[2,3-b]indol-8-yl)phenyl]phenanthro[9,10-d]imidazole
CID 126500704
[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1-difluoro-2-(5-methyl-1-tricyclo[5.2.1.03,9]dec-3-enyl)ethanesulfonate
CID 162605965
3-(3-dibenzofuran-2-ylphenyl)-2-naphthalen-1-ylphenanthro[9,10-d]imidazole
CID 126500735
2-(4-ethenylphenyl)-3-phenylphenanthro[9,10-d]imidazole
CID 174682704
2-[3,5-bis(4,6-diphenyl-2-pyridinyl)phenyl]-3-phenylphenanthro[9,10-d]imidazole
CID 89279828
2-[3,5-bis(6-phenyl-2-quinolin-8-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline
CID 89279933
3-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole
CID 163718987
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole
CID 171770852
2-(5,10-dibromo-3-phenylphenanthro[9,10-d]imidazol-2-yl)phenol
CID 142611847
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole
CID 126494792

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole?
The IUPAC name of 3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole (CID 157450915) is 3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole.
What is the SMILES notation for 3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole?
The canonical SMILES for 3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole is FC(F)(F)COc1cccc2cccc(-c3nc4c5ccccc5c5ccccc5c4n3-c3ccccc3)c12.
What is the InChIKey of 3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole?
The InChIKey is LROZLHFKXNHTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21F3N2O/c34-33(35,36)20-39-28-19-9-11-21-10-8-18-27(29(21)28)32-37-30-25-16-6-4-14-23(25)24-15-5-7-17-26(24)31(30)38(32)22-12-2-1-3-13-22/h1-19H,20H2.
What are the key properties of 3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole?
3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole has a molecular weight of 518.54 g/mol, XLogP of 9.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole is sourced from PubChem (CID 157450915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).